Ab Initio Theoretical Study of Substituted Dioxanes: Trans-3,6-Dimethoxy-1,2-Dioxane

Science Direct Working Paper No S1574-0331(04)70224-6

12 Pages Posted: 23 May 2017 Last revised: 9 Dec 2017

See all articles by Nelly Jorge

Nelly Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

NL Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Manuel Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: March 2002

Abstract

An study of the -3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features. The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that studies allow one to overcome some drawbacks derived from th semiempirical techniques.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0203003

Suggested Citation

Jorge, Nelly and Jorge, NL and Gómez-Vara, Manuel and Castro, Eduardo Alberto, Ab Initio Theoretical Study of Substituted Dioxanes: Trans-3,6-Dimethoxy-1,2-Dioxane (March 2002). Science Direct Working Paper No S1574-0331(04)70224-6, Available at SSRN: https://ssrn.com/abstract=2969226

Nelly Jorge (Contact Author)

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA ( email )

Avda. Libertad 5600
Corrientes
Argentina

NL Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

Manuel Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

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